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Geometry Comparison

LiBr (Lithium Bromide)


distance is atom 1 (Li) to atom 2 (Br)

Experimental bond length is 2.170  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 2.036
PM3 1.806
PM6 2.170
composite G2 2.190
G3 2.220
G3B3 2.198
G3MP2 2.220
G4 2.185
CBS-Q 2.196

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.047 2.241 2.178 2.223 2.189 2.189 2.213 2.194 2.194 2.181 2.196 2.216 2.227 2.198 2.196 2.225 2.199 2.196 2.221 2.199
density functional LSDA 2.041 2.202 2.137 2.183 2.149 2.149 2.173 2.154 2.154 2.137     2.187 2.154   2.179        
BLYP 2.059 2.223 2.162 2.205 2.176 2.176 2.206 2.187 2.187 2.167 2.189 2.212 2.213 2.188   2.217 2.188   2.209 2.188
B1B95 2.052 2.158 2.158 2.203 2.170 2.170 dnf 2.175 dnf 2.160 2.177 2.199 2.208 2.177   2.208 2.177   2.201 2.177
B3LYP 2.050 2.217 2.156 2.199 2.169 2.169 2.195 2.177 2.177 2.159 2.178 2.202 2.205 2.178 2.177 2.207 2.178 2.177 2.200 2.178
B3LYPultrafine   2.217     2.169 2.169 2.195 2.177   2.159 2.178 2.202 2.205 2.178   2.207 2.180   2.200 2.178
B3PW91 2.055 2.228 2.164 2.208 2.175 2.175 2.199 2.180 2.180 2.165 2.181 2.205 2.213 2.181   2.211 2.181   2.205 2.181
mPW1PW91 2.052 2.225 2.161 2.206 2.173 2.173 2.197 2.175 2.175 2.162 2.177 2.200 2.210 2.177   2.209 2.177   2.202 2.177
M06-2X 2.041 2.223 2.162 2.204 2.174 2.174 2.198 2.177 2.177 2.166 2.179 2.201 2.212 2.181   2.210 2.180   2.203 2.180
PBEPBE 2.059 2.226 2.163 2.206 2.174 2.174 2.201 2.180 2.180 2.164 2.182 2.206 2.212 2.182   2.213 2.181   2.205 2.181
PBEPBEultrafine   2.226     2.174 2.174 2.201 2.180   2.164 2.182 2.206 2.212 2.182   2.213 2.181   2.205 2.181
PBE1PBE 2.050 2.159 2.159 2.203 2.169 2.169 2.193 2.173 2.173 2.159 2.174 2.198 2.207 2.175   2.205 2.175   2.198 2.175
HSEh1PBE 2.050 2.223 2.160 2.204 2.171 2.171 2.195 2.175 2.175 2.161 2.177 2.201 2.209 2.177   2.207 2.177   2.201 2.177
TPSSh 2.057 2.228 2.165 2.208 2.176 2.176 2.200 2.179 2.179 2.165 2.180 2.204 2.213 2.180 2.179 2.212 2.180 2.179 2.205 2.180
wB97X-D 2.059 2.245 2.179 2.226 2.191 2.191 2.218 2.200 2.200 2.181 2.202 2.225 2.231 2.202 2.199 2.232 2.202 2.199 2.227 2.202
B97D3 2.077 2.241 2.179 2.220 2.193 2.193 2.222 2.204 2.204 2.186 2.207 2.229 2.229 2.206 2.205 2.233 2.206 2.205 2.227 2.206
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.048 2.243 2.182 2.230 2.197 2.197 2.223 2.187 2.187 2.184 2.200 2.214 2.230 2.193 2.187 2.239 2.196 2.191 2.235 2.197
MP2=FULL 2.048 2.243 2.180 2.230 2.190 2.190 2.214 2.178 2.178 2.156 2.181 2.213 2.227 2.174 2.168 2.208 2.168 2.169 2.189 2.166
MP3         2.196   2.196       2.198 2.214 2.229 2.192         2.234 2.195
MP3=FULL   2.243 2.179 2.231 2.190 2.189 2.211 2.177 2.177 2.154 2.181 2.213 2.227 2.174   2.205 2.167   2.182 2.166
MP4 2.053 2.245     2.196       2.186 2.184 2.200 2.216 2.232 2.193   2.242 2.198   2.237 2.198
MP4=FULL   2.245     2.189       2.178   2.183   2.229 2.175   2.207 2.169   2.184 2.167
B2PLYP 2.047 2.223 2.161 2.207 2.176 2.176 2.202 2.177 2.177 2.165 2.183 2.202 2.211 2.181   2.215 2.182   2.209 2.182
B2PLYP=FULL 2.048 2.223 2.161 2.207 2.173 2.173 2.199 2.174 2.174 2.156 2.177 2.202 2.210 2.175   2.205 2.173   2.194 2.173
B2PLYP=FULLultrafine 2.048 2.223 2.161 2.207 2.173 2.173 2.199 2.174 2.174 2.156 2.177 2.202 2.210 2.175   2.205 2.173   2.194 2.173
Configuration interaction CID   2.244 2.181 2.232 2.195     2.186 2.186 2.180 2.195   2.229 2.191         2.231 2.193
CISD   2.245 2.181 2.233 2.195     2.186 2.186 2.181 2.195   2.229 2.191         2.232 2.193
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 2.051 2.246 2.182 2.234 2.197 2.197 2.222 2.187 2.187 2.183 2.198 2.215 2.231 2.193   2.240 2.195   2.235 2.195
QCISD(T)   2.246 2.183 2.234 2.197   2.223 2.187 2.187 2.184 2.200 2.216 2.232 2.193   2.242 2.197   2.237 2.198
QCISD(T)=FULL         2.189   2.214       2.183   2.229 2.175 2.169 2.207 2.169 2.169 2.184 2.167
Coupled Cluster CCD 2.045 2.244 2.182 2.232 2.196 2.196 2.221 2.186 2.186 2.182 2.198 2.215 2.230 2.192   2.239 2.194   2.234 2.195
CCSD   dnf dnf dnf dnf 2.196 dnf dnf dnf dnf 2.198 2.215 2.230 2.193 2.185 2.239 2.195 2.189 2.235 2.195
CCSD=FULL         2.189         2.154 2.181 2.214 2.228 2.174 2.167 2.205 2.167 2.167 2.182 2.165
CCSD(T)   dnf 2.182 2.234 2.196 2.197 2.196 2.187 2.187 2.184 2.200 2.216 2.232 2.194 2.187 2.242 2.196 2.190 2.237 2.198
CCSD(T)=FULL         2.189           2.183 2.215 2.229 2.175 2.169 2.207 2.169 2.169 2.184 2.167
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.278   2.229   2.288 2.273 2.192   2.196
density functional LSDA             2.153    
BLYP             2.187   2.187
B1B95             2.175   2.176
B3LYP 2.278   2.235   2.269 2.257 2.176   2.178
B3LYPultrafine             2.176   2.178
B3PW91             2.179   2.181
mPW1PW91             2.175   2.177
M06-2X             2.180   2.181
PBEPBE             2.181   2.181
PBEPBEultrafine             2.181   2.181
PBE1PBE             2.173   2.174
HSEh1PBE             2.175   2.177
TPSSh             2.179   2.180
wB97X-D 2.277   2.234   2.299 2.285 2.200   2.201
B97D3             2.205   2.206
Moller Plesset perturbation MP2 2.295   2.240   2.284 2.277 2.188   2.196
MP2=FULL             2.172   2.187
MP3             2.187   2.195
MP3=FULL             2.172   2.187
MP4             2.188   2.197
MP4=FULL             2.173   2.188
B2PLYP             2.177   2.181
B2PLYP=FULL             2.172   2.178
B2PLYP=FULLultrafine             2.172   2.178
Configuration interaction CID             2.185   2.193
CISD             2.186   2.193
Quadratic configuration interaction QCISD             2.187   2.195
QCISD(T)             2.189   2.197
QCISD(T)=FULL             2.173   2.189
Coupled Cluster CCD             2.187   2.195
CCSD             2.187   2.195
CCSD=FULL             2.172   2.187
CCSD(T)             2.188   2.197
CCSD(T)=FULL             2.173   2.189
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.